MMsINC Database Search


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MMsINC code: MMs02011258

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H23N3O3/c1-13-16(14-5-3-4-6-15(14)20(13)2)17(22)18(23)19-7-8-21-9-11-24-12-10-21/h3-6H,7-12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.058 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.54903	SlogP: 1.47702	Reactive groups: 0

Topological Properties
Globularity: 0.0498931	Sterimol/B1: 2.0975	Sterimol/B2: 3.56505	Sterimol/B3: 4.50802
Sterimol/B4: 8.47473	Sterimol/L: 17.6082

Surface and Volume Properties
Accessible surface: 609.178	Positive charged surface: 437.362	Negative charged surface: 167.88	Volume: 325.625
Hydrophobic surface: 518.546	Hydrophilic surface: 90.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02011259
IFLAB-ZINC04062501